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	hartrees
Energy at 0K	-53.215904
Energy at 298.15K	-53.221756
HF Energy	-53.215904
Nuclear repulsion energy	32.181969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2616	2516	0.00	311.19	0.06	0.12
2	A_g	2189	2105	0.00	87.76	0.05	0.09
3	A_g	1190	1144	0.00	6.25	0.64	0.78
4	A_g	819	787	0.00	18.63	0.14	0.24
5	A_u	849	817	0.00	0.00	0.00	0.00
6	B_1g	2693	2590	0.00	117.80	0.75	0.86
7	B_1g	930	895	0.00	0.39	0.75	0.86
8	B_1u	2036	1958	3.82	0.00	0.00	0.00
9	B_1u	980	943	21.14	0.00	0.00	0.00
10	B_2g	1890	1818	0.00	3.51	0.75	0.86
11	B_2g	897	863	0.00	0.03	0.75	0.86
12	B_2u	2708	2605	160.55	0.00	0.00	0.00
13	B_2u	916	881	0.03	0.00	0.00	0.00
14	B_2u	333	320	17.29	0.00	0.00	0.00
15	B_3g	994	956	0.00	5.59	0.75	0.86
16	B_3u	2602	2503	141.68	0.00	0.00	0.00
17	B_3u	1718	1653	407.91	0.00	0.00	0.00
18	B_3u	1181	1136	61.74	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.874	0.000	0.000
B2	-0.874	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.453	1.039	0.000
H6	1.453	-1.039	0.000
H7	-1.453	1.039	0.000
H8	-1.453	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7482	1.3148	1.3148	1.1896	1.1896	2.5488	2.5488
B2	1.7482		1.3148	1.3148	2.5488	2.5488	1.1896	1.1896
H3	1.3148	1.3148		1.9643	2.0386	2.0386	2.0386	2.0386
H4	1.3148	1.3148	1.9643		2.0386	2.0386	2.0386	2.0386
H5	1.1896	2.5488	2.0386	2.0386		2.0782	2.9064	3.5730
H6	1.1896	2.5488	2.0386	2.0386	2.0782		3.5730	2.9064
H7	2.5488	1.1896	2.0386	2.0386	2.9064	3.5730		2.0782
H8	2.5488	1.1896	2.0386	2.0386	3.5730	2.9064	2.0782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.340	B1	H4	B2	83.340
H3	B1	H4	96.660	H3	B1	H5	108.884
H3	B1	H6	108.884	H3	B2	H4	96.660
H3	B2	H7	108.884	H3	B2	H8	108.884
H4	B1	H5	108.884	H4	B1	H6	108.884
H4	B2	H7	108.884	H4	B2	H8	108.884
H5	B1	H6	121.739	H7	B2	H8	121.739

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.042
2	B	-0.042
3	H	0.127
4	H	0.127
5	H	-0.042
6	H	-0.042
7	H	-0.042
8	H	-0.042

<r²>	33.059
(<r²>)^1/2	5.750

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)